Surface structure of TiO2(011)-(2 × 1)

T. J. Beck, Andreas Klust, Matthias Batzill, Ulrike Diebold, Cristiana Di Valentin, Annabella Selloni

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Abstract

A study of the (2x1) reconstructed rutile TiO2 (011) surface was discussed. The experiment was performed in ultra-high vaccum at a base pressure of 1 X 10-1 mbar. Empty-state scanning tunneling microscopy (STM) images were acquired with positive sample bias voltages. Density functional theory calculations using the Perdew-Burke-Ernzerhof exchange correlation functional and ultrasoft pseudopotentials with a plane wave expansion of the Kohn-Sham orbitals were performed to find the structural model for the experimental observations. It was observed that the surface structure was described by a model that includes onefold coordinated (titanyl) oxygen atoms giving rise to double bonded Ti=O species.

Original languageEnglish (US)
Pages (from-to)36104-36101
Number of pages4
JournalPhysical review letters
Volume93
Issue number3
DOIs
StatePublished - Jul 16 2004

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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    Beck, T. J., Klust, A., Batzill, M., Diebold, U., Di Valentin, C., & Selloni, A. (2004). Surface structure of TiO2(011)-(2 × 1). Physical review letters, 93(3), 36104-36101. https://doi.org/10.1103/PhysRevLett.93.036104